in this research at the first, captopril drug (ca) and its fullerene connected form (fca) wereoptimized. natural bond orbital (nbo) calculations for these compounds were carried out at theb3lyp/6-31g quantum chemistry level, in the gas phase and the liquid phase. these calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. forinstance, densi...

Fullerene C60 as a representative of carbon nanocompounds is suggested to be promising agent for application in photodynamic therapy due to its unique physicochemical properties. The goal of this study was to estimate the accumulation of fullerene C60 in leukemic cells and to investigate its phototoxic effect on parental and resistant to cisplatin leukemic cells. Stable homogeneous water colloi...

A new class of water-soluble C60 transfecting agents has been prepared using Hirsch-Bingel chemistry and assessed for their ability to act as gene-delivery vectors in vitro. In an effort to elucidate the relationship between the hydrophobicity of the fullerene core, the hydrophilicity of the water-solubilizing groups, and the overall charge state of the C60 vectors in gene delivery and expressi...

Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is first ICD study an open shell atom fullerene cage. Three classes probed: (i) Cl inner vacancies decaying through C60 outer continua, (ii) and (iii) either system continua Cl-C60 hybrid levels, Auger-ICD resonances. Com...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

Quantum chemical calculations show that metal-hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal-hydrogen bond distance in ZrH4 becomes 0.15 Å shorter when it is placed inside a C60 cage. Metal-polyhydride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are ...

Combining total energy and structure optimization calculations, we explored new possible crystalline phases of covalently bonded C60 fullerenes and determined their structural, elastic, and electronic properties. Motivated by reported observations that bulk structures of polymerized fullerenes may be stiffer than diamond, we have explored possible ways of fullerene polymerization and have ident...

Given the unique structural and electronic properties of C60 , metal-organic frameworks (MOFs) containing C60 linkers are expected to exhibit interesting characteristics. A new hexakisfullerene derivative possessing two pairs of phenyl pyridine groups attached to two methano-carbon atoms located at the trans-1 positions was designed and synthesized. The four pyridyl nitrogen atoms define a perf...

AIM To evaluate the viability of leukemic cells sensitive (L1210S) and resistant (L1210R) to cisplatin, ROS production and free cytosolic Ca(2+) concentration under treatment with cisplatin or its combination with photoexcited fullerene C60. METHODS Cell viability was assessed by the MTT reduction assay. Light-emitting diode lamp (2.45 J/cm(2)) was used for photoexcitation of intracellular ac...

In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal condu...